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Figure 5
(a) Calculated and experimental Raman spectra of D-Ala (C3D7NO2 and C3H7NO2, respectively) between 150 and 600 cm−1 at 280 K. Comparison is also made with the calculated INS spectrum at 10 K for D-Ala (C3H7NO2) from the periodic DFT calculations. Here we note that in DFT calculations (0 K) there is no internal mode between 420 cm−1 and 500 cm−1. (b) Comparison of the periodic DFT calculations for fully hydrogenated L- and D-Ala at 10 K where significant differences in the intensities of some of the peaks, i.e. the attendant vibrational amplitudes, are evident between about 200 cm−1 and about 300 cm−1.

IUCrJ
Volume 5| Part 1| January 2018| Pages 6-12
ISSN: 2052-2525
https://doi.org/10.1107/S2052252517015573